Npc68016

Details

• Internal ID: f3a8ccf5-a38c-4552-80c0-8640cfca3e35
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Vitamin K compounds > Menaquinones
• IUPAC Name: 2-methyl-3-[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalene-1,4-dione
• InChI: InChI=1S/C31H40O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,12,14,16,18-20H,9-11,13,15,17,21H2,1-6H3/b23-14+,24-16+,25-20-
• InChI Key: DKHGMERMDICWDU-IFQAVNAMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₀O₂
• Molecular Weight: 444.60 g/mol
• Exact Mass: 444.302830514 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 8.90
• Atomic LogP (AlogP): 8.92
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 11

Synonyms

• Npc68016
• cis-Vitamin K2
• 65061-19-0
• SCHEMBL8703544
• SCHEMBL29683335
• (Z,E,E)-2-Methyl-3-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,4-naphthalenedione; cis-Vitamin K2(20)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	-	0.5323	53.23%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7617	76.17%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9343	93.43%
OATP1B3 inhibitior	+	0.9142	91.42%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9821	98.21%
P-glycoprotein inhibitior	+	0.9173	91.73%
P-glycoprotein substrate	-	0.9342	93.42%
CYP3A4 substrate	-	0.5174	51.74%
CYP2C9 substrate	-	0.7818	78.18%
CYP2D6 substrate	-	0.7911	79.11%
CYP3A4 inhibition	-	0.8309	83.09%
CYP2C9 inhibition	+	0.8949	89.49%
CYP2C19 inhibition	+	0.8994	89.94%
CYP2D6 inhibition	-	0.9231	92.31%
CYP1A2 inhibition	+	0.9107	91.07%
CYP2C8 inhibition	-	0.9402	94.02%
CYP inhibitory promiscuity	+	0.7542	75.42%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6185	61.85%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.9314	93.14%
Skin irritation	-	0.6813	68.13%
Skin corrosion	-	0.9497	94.97%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9319	93.19%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	+	0.6964	69.64%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.5332	53.32%
Acute Oral Toxicity (c)	IV	0.6192	61.92%
Estrogen receptor binding	+	0.6418	64.18%
Androgen receptor binding	+	0.5407	54.07%
Thyroid receptor binding	+	0.5518	55.18%
Glucocorticoid receptor binding	+	0.7106	71.06%
Aromatase binding	+	0.6204	62.04%
PPAR gamma	+	0.6343	63.43%
Honey bee toxicity	-	0.8636	86.36%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.52%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	94.43%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.41%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	90.59%	91.49%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.26%	92.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.82%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.48%	99.23%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	85.28%	85.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.43%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	82.19%	90.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.97%	82.69%

Plants that contains it

• Hippophae rhamnoides

Cross-Links

• PubChem: 13728967
• NPASS: NPC68016